ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H11F3N4O5 — CID 66974735

IUPACethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]n2c(=O)cc(-c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C16H11F3N4O5/c1-2-28-15(25)12-13(16(17,18)19)21-22-11(24)7-9(20-14(12)22)8-5-3-4-6-10(8)23(26)27/h3-7,21H,2H2,1H3
InChIKeyUTLFGGIVFBPDMS-UHFFFAOYSA-N
MW396.28 g/mol
LogP2.79
Rot. Bonds4

About ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 66974735) has the molecular formula C16H11F3N4O5 and a molecular weight of 396.28 g/mol. Its IUPAC name is ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID66974735
Molecular FormulaC16H11F3N4O5
Molecular Weight396.28 g/mol
Exact Mass396.07
IUPAC Nameethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]n2c(=O)cc(-c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C16H11F3N4O5/c1-2-28-15(25)12-13(16(17,18)19)21-22-11(24)7-9(20-14(12)22)8-5-3-4-6-10(8)23(26)27/h3-7,21H,2H2,1H3
InChIKeyUTLFGGIVFBPDMS-UHFFFAOYSA-N
XLogP2.79
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66974750
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557
ethyl 5-naphthalen-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 17160025
ethyl 3,5-bis(2-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 131867680
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
ethyl 4-nitro-2-(trifluoromethyl)pyridine-3-carboxylate
CID 133096769
ethyl 2-methyl-4-(2-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 153385827
ethyl 5-methyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526243
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 66974735) is ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]n2c(=O)cc(-c3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is UTLFGGIVFBPDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O5/c1-2-28-15(25)12-13(16(17,18)19)21-22-11(24)7-9(20-14(12)22)8-5-3-4-6-10(8)23(26)27/h3-7,21H,2H2,1H3.
What are the key properties of ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 396.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-nitrophenyl)-7-oxo-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 66974735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).